Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7225587
Preview
| Coordinates | 7225587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-5-fluoro-6-methoxy-1,3,6-trimethyl-5,6-dihydrouracil |
|---|---|
| Formula | C8 H13 F N2 O3 |
| Calculated formula | C8 H13 F N2 O3 |
| SMILES | F[C@@H]1C(=O)N(C(=O)N([C@@]1(OC)C)C)C.F[C@H]1C(=O)N(C(=O)N([C@]1(OC)C)C)C |
| Title of publication | Promotional effect of ionic liquids in electrophilic fluorination of methylated uracils |
| Authors of publication | Borodkin, Gennady Ivanovich; Elanov, Innokenty Romanovich; Gatilov, Yuri V.; Shubin, Vyacheslav |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 7.8529 ± 0.0002 Å |
| b | 8.0661 ± 0.0003 Å |
| c | 15.1957 ± 0.0006 Å |
| α | 90° |
| β | 102.589 ± 0.001° |
| γ | 90° |
| Cell volume | 939.39 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183707 (current) | 2016-06-18 | cif/ Adding structures of 7225587 via cif-deposit CGI script. |
7225587.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.